MMsINC Database Search


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MMsINC code: MMs02179177

Type: Neutral
Formula: C₂₃H₂₈O₄

SMILES:

O1C(C)(C)C(CCC1(C(O)(c1ccccc1)c1ccccc1)C)C(OC)=O

InChI:

InChI=1/C23H28O4/c1-21(2)19(20(24)26-4)15-16-22(3,27-21)23(25,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19,25H,15-16H2,1-4H3/t19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.669 kcal/mol

Physical Properties
Molecular Weight: 368.473 g/mol	logS: -4.7651	SlogP: 4.3709	Reactive groups: 0

Topological Properties
Globularity: 0.350045	Sterimol/B1: 2.54971	Sterimol/B2: 3.96851	Sterimol/B3: 6.46256
Sterimol/B4: 7.41885	Sterimol/L: 14.5586

Surface and Volume Properties
Accessible surface: 567.399	Positive charged surface: 385.145	Negative charged surface: 182.254	Volume: 369
Hydrophobic surface: 494.022	Hydrophilic surface: 73.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.